benzyl 4-[2-(2-chlorophenyl)-6-(1H-indazol-3-ylamino)-5-methylpyrimidin-4-yl]piperazine-1-carboxylate;N-[2-(2-chlorophenyl)-5-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazol-3-amine;1-[4-[6-(1H-indazol-3-ylamino)-5-methyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]ethanone;N-[5-methyl-6-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine

C102H100Cl2F6N28O3 — CID 158258132

IUPACbenzyl 4-[2-(2-chlorophenyl)-6-(1H-indazol-3-ylamino)-5-methylpyrimidin-4-yl]piperazine-1-carboxylate;N-[2-(2-chlorophenyl)-5-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazol-3-amine;1-[4-[6-(1H-indazol-3-ylamino)-5-methyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]ethanone;N-[5-methyl-6-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine
SMILESCC(=O)N1CCN(c2nc(-c3ccccc3C(F)(F)F)nc(Nc3n[nH]c4ccccc34)c2C)CC1.Cc1c(Nc2n[nH]c3ccccc23)nc(-c2ccccc2C(F)(F)F)nc1N1CCN(C)CC1.Cc1c(Nc2n[nH]c3ccccc23)nc(-c2ccccc2Cl)nc1N1CCN(C(=O)OCc2ccccc2)CC1.Cc1c(Nc2n[nH]c3ccccc23)nc(-c2ccccc2Cl)nc1N1CCN(C)CC1
InChIInChI=1S/C30H28ClN7O2.C25H24F3N7O.C24H24F3N7.C23H24ClN7/c1-20-26(33-28-23-12-6-8-14-25(23)35-36-28)32-27(22-11-5-7-13-24(22)31)34-29(20)37-15-17-38(18-16-37)30(39)40-19-21-9-3-2-4-10-21;1-15-21(30-23-18-8-4-6-10-20(18)32-33-23)29-22(17-7-3-5-9-19(17)25(26,27)28)31-24(15)35-13-11-34(12-14-35)16(2)36;1-15-20(29-22-17-8-4-6-10-19(17)31-32-22)28-21(16-7-3-5-9-18(16)24(25,26)27)30-23(15)34-13-11-33(2)12-14-34;1-15-20(26-22-17-8-4-6-10-19(17)28-29-22)25-21(16-7-3-5-9-18(16)24)27-23(15)31-13-11-30(2)12-14-31/h2-14H,15-19H2,1H3,(H2,32,33,34,35,36);3-10H,11-14H2,1-2H3,(H2,29,30,31,32,33);3-10H,11-14H2,1-2H3,(H2,28,29,30,31,32);3-10H,11-14H2,1-2H3,(H2,25,26,27,28,29)
InChIKeyGHNNXMTVADBWFG-UHFFFAOYSA-N
MW1951.01 g/mol
LogP20.26
Rot. Bonds18

About benzyl 4-[2-(2-chlorophenyl)-6-(1H-indazol-3-ylamino)-5-methylpyrimidin-4-yl]piperazine-1-carboxylate;N-[2-(2-chlorophenyl)-5-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazol-3-amine;1-[4-[6-(1H-indazol-3-ylamino)-5-methyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]ethanone;N-[5-methyl-6-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine

benzyl 4-[2-(2-chlorophenyl)-6-(1H-indazol-3-ylamino)-5-methylpyrimidin-4-yl]piperazine-1-carboxylate;N-[2-(2-chlorophenyl)-5-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazol-3-amine;1-[4-[6-(1H-indazol-3-ylamino)-5-methyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]ethanone;N-[5-methyl-6-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine (PubChem CID 158258132) has the molecular formula C102H100Cl2F6N28O3 and a molecular weight of 1951.01 g/mol. Its IUPAC name is benzyl 4-[2-(2-chlorophenyl)-6-(1H-indazol-3-ylamino)-5-methylpyrimidin-4-yl]piperazine-1-carboxylate;N-[2-(2-chlorophenyl)-5-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazol-3-amine;1-[4-[6-(1H-indazol-3-ylamino)-5-methyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]ethanone;N-[5-methyl-6-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine.

Molecular Properties

Compound Namebenzyl 4-[2-(2-chlorophenyl)-6-(1H-indazol-3-ylamino)-5-methylpyrimidin-4-yl]piperazine-1-carboxylate;N-[2-(2-chlorophenyl)-5-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazol-3-amine;1-[4-[6-(1H-indazol-3-ylamino)-5-methyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]ethanone;N-[5-methyl-6-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine
PubChem CID158258132
Molecular FormulaC102H100Cl2F6N28O3
Molecular Weight1951.01 g/mol
Exact Mass1948.78
IUPAC Namebenzyl 4-[2-(2-chlorophenyl)-6-(1H-indazol-3-ylamino)-5-methylpyrimidin-4-yl]piperazine-1-carboxylate;N-[2-(2-chlorophenyl)-5-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazol-3-amine;1-[4-[6-(1H-indazol-3-ylamino)-5-methyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]ethanone;N-[5-methyl-6-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine
SMILESCC(=O)N1CCN(c2nc(-c3ccccc3C(F)(F)F)nc(Nc3n[nH]c4ccccc34)c2C)CC1.Cc1c(Nc2n[nH]c3ccccc23)nc(-c2ccccc2C(F)(F)F)nc1N1CCN(C)CC1.Cc1c(Nc2n[nH]c3ccccc23)nc(-c2ccccc2Cl)nc1N1CCN(C(=O)OCc2ccccc2)CC1.Cc1c(Nc2n[nH]c3ccccc23)nc(-c2ccccc2Cl)nc1N1CCN(C)CC1
InChIInChI=1S/C30H28ClN7O2.C25H24F3N7O.C24H24F3N7.C23H24ClN7/c1-20-26(33-28-23-12-6-8-14-25(23)35-36-28)32-27(22-11-5-7-13-24(22)31)34-29(20)37-15-17-38(18-16-37)30(39)40-19-21-9-3-2-4-10-21;1-15-21(30-23-18-8-4-6-10-20(18)32-33-23)29-22(17-7-3-5-9-19(17)25(26,27)28)31-24(15)35-13-11-34(12-14-35)16(2)36;1-15-20(29-22-17-8-4-6-10-19(17)31-32-22)28-21(16-7-3-5-9-18(16)24(25,26)27)30-23(15)34-13-11-33(2)12-14-34;1-15-20(26-22-17-8-4-6-10-19(17)28-29-22)25-21(16-7-3-5-9-18(16)24)27-23(15)31-13-11-30(2)12-14-31/h2-14H,15-19H2,1H3,(H2,32,33,34,35,36);3-10H,11-14H2,1-2H3,(H2,29,30,31,32,33);3-10H,11-14H2,1-2H3,(H2,28,29,30,31,32);3-10H,11-14H2,1-2H3,(H2,25,26,27,28,29)
InChIKeyGHNNXMTVADBWFG-UHFFFAOYSA-N
XLogP20.26
TPSA335.25 Ų
H-Bond Donors8
H-Bond Acceptors25
Rotatable Bonds18
Heavy Atoms141
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001951.01
LogP ≤ 520.26
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1025

Analyze benzyl 4-[2-(2-chlorophenyl)-6-(1H-indazol-3-ylamino)-5-methylpyrimidin-4-yl]piperazine-1-carboxylate;N-[2-(2-chlorophenyl)-5-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazol-3-amine;1-[4-[6-(1H-indazol-3-ylamino)-5-methyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]ethanone;N-[5-methyl-6-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-(2-chlorophenyl)-6-(1H-indazol-3-ylamino)-5-methylpyrimidin-4-yl]piperazine-1-carboxylate;N-[2-(2-chlorophenyl)-5-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazol-3-amine;1-[4-[6-(1H-indazol-3-ylamino)-5-methyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]ethanone;N-[5-methyl-6-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine?
The IUPAC name of benzyl 4-[2-(2-chlorophenyl)-6-(1H-indazol-3-ylamino)-5-methylpyrimidin-4-yl]piperazine-1-carboxylate;N-[2-(2-chlorophenyl)-5-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazol-3-amine;1-[4-[6-(1H-indazol-3-ylamino)-5-methyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]ethanone;N-[5-methyl-6-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine (CID 158258132) is benzyl 4-[2-(2-chlorophenyl)-6-(1H-indazol-3-ylamino)-5-methylpyrimidin-4-yl]piperazine-1-carboxylate;N-[2-(2-chlorophenyl)-5-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazol-3-amine;1-[4-[6-(1H-indazol-3-ylamino)-5-methyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]ethanone;N-[5-methyl-6-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine.
What is the SMILES notation for benzyl 4-[2-(2-chlorophenyl)-6-(1H-indazol-3-ylamino)-5-methylpyrimidin-4-yl]piperazine-1-carboxylate;N-[2-(2-chlorophenyl)-5-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazol-3-amine;1-[4-[6-(1H-indazol-3-ylamino)-5-methyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]ethanone;N-[5-methyl-6-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine?
The canonical SMILES for benzyl 4-[2-(2-chlorophenyl)-6-(1H-indazol-3-ylamino)-5-methylpyrimidin-4-yl]piperazine-1-carboxylate;N-[2-(2-chlorophenyl)-5-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazol-3-amine;1-[4-[6-(1H-indazol-3-ylamino)-5-methyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]ethanone;N-[5-methyl-6-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine is CC(=O)N1CCN(c2nc(-c3ccccc3C(F)(F)F)nc(Nc3n[nH]c4ccccc34)c2C)CC1.Cc1c(Nc2n[nH]c3ccccc23)nc(-c2ccccc2C(F)(F)F)nc1N1CCN(C)CC1.Cc1c(Nc2n[nH]c3ccccc23)nc(-c2ccccc2Cl)nc1N1CCN(C(=O)OCc2ccccc2)CC1.Cc1c(Nc2n[nH]c3ccccc23)nc(-c2ccccc2Cl)nc1N1CCN(C)CC1.
What is the InChIKey of benzyl 4-[2-(2-chlorophenyl)-6-(1H-indazol-3-ylamino)-5-methylpyrimidin-4-yl]piperazine-1-carboxylate;N-[2-(2-chlorophenyl)-5-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazol-3-amine;1-[4-[6-(1H-indazol-3-ylamino)-5-methyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]ethanone;N-[5-methyl-6-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine?
The InChIKey is GHNNXMTVADBWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN7O2.C25H24F3N7O.C24H24F3N7.C23H24ClN7/c1-20-26(33-28-23-12-6-8-14-25(23)35-36-28)32-27(22-11-5-7-13-24(22)31)34-29(20)37-15-17-38(18-16-37)30(39)40-19-21-9-3-2-4-10-21;1-15-21(30-23-18-8-4-6-10-20(18)32-33-23)29-22(17-7-3-5-9-19(17)25(26,27)28)31-24(15)35-13-11-34(12-14-35)16(2)36;1-15-20(29-22-17-8-4-6-10-19(17)31-32-22)28-21(16-7-3-5-9-18(16)24(25,26)27)30-23(15)34-13-11-33(2)12-14-34;1-15-20(26-22-17-8-4-6-10-19(17)28-29-22)25-21(16-7-3-5-9-18(16)24)27-23(15)31-13-11-30(2)12-14-31/h2-14H,15-19H2,1H3,(H2,32,33,34,35,36);3-10H,11-14H2,1-2H3,(H2,29,30,31,32,33);3-10H,11-14H2,1-2H3,(H2,28,29,30,31,32);3-10H,11-14H2,1-2H3,(H2,25,26,27,28,29).
What are the key properties of benzyl 4-[2-(2-chlorophenyl)-6-(1H-indazol-3-ylamino)-5-methylpyrimidin-4-yl]piperazine-1-carboxylate;N-[2-(2-chlorophenyl)-5-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazol-3-amine;1-[4-[6-(1H-indazol-3-ylamino)-5-methyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]ethanone;N-[5-methyl-6-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine?
benzyl 4-[2-(2-chlorophenyl)-6-(1H-indazol-3-ylamino)-5-methylpyrimidin-4-yl]piperazine-1-carboxylate;N-[2-(2-chlorophenyl)-5-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazol-3-amine;1-[4-[6-(1H-indazol-3-ylamino)-5-methyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]ethanone;N-[5-methyl-6-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine has a molecular weight of 1951.01 g/mol, XLogP of 20.26, 18 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-(2-chlorophenyl)-6-(1H-indazol-3-ylamino)-5-methylpyrimidin-4-yl]piperazine-1-carboxylate;N-[2-(2-chlorophenyl)-5-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-indazol-3-amine;1-[4-[6-(1H-indazol-3-ylamino)-5-methyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]ethanone;N-[5-methyl-6-(4-methylpiperazin-1-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine is sourced from PubChem (CID 158258132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).